N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzenesulfonamide

C12H14ClN3O2S2 — CID 23439

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzenesulfonamide
SMILESCCCCc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C12H14ClN3O2S2/c1-2-3-4-11-14-15-12(19-11)16-20(17,18)10-7-5-9(13)6-8-10/h5-8H,2-4H2,1H3,(H,15,16)
InChIKeyVDKXSMCTWDWLSB-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.33
Rot. Bonds6

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzenesulfonamide

N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzenesulfonamide (PubChem CID 23439) has the molecular formula C12H14ClN3O2S2 and a molecular weight of 331.85 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzenesulfonamide
PubChem CID23439
Molecular FormulaC12H14ClN3O2S2
Molecular Weight331.85 g/mol
Exact Mass331.02
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzenesulfonamide
SMILESCCCCc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C12H14ClN3O2S2/c1-2-3-4-11-14-15-12(19-11)16-20(17,18)10-7-5-9(13)6-8-10/h5-8H,2-4H2,1H3,(H,15,16)
InChIKeyVDKXSMCTWDWLSB-UHFFFAOYSA-N
XLogP3.33
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzenesulfonamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzenesulfonamide (CID 23439) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzenesulfonamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzenesulfonamide is CCCCc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzenesulfonamide?
The InChIKey is VDKXSMCTWDWLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S2/c1-2-3-4-11-14-15-12(19-11)16-20(17,18)10-7-5-9(13)6-8-10/h5-8H,2-4H2,1H3,(H,15,16).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzenesulfonamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzenesulfonamide has a molecular weight of 331.85 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzenesulfonamide is sourced from PubChem (CID 23439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).